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AB-INITIO QUANTUM-CHEMISTRY STUDY OF THE GAS-PHASE REACTION OF CLO WITH HO2
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UNSPECIFIED (1994) AB-INITIO QUANTUM-CHEMISTRY STUDY OF THE GAS-PHASE REACTION OF CLO WITH HO2. JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, 90 (13). pp. 1811-1817. ISSN 0956-5000.
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Abstract
The reaction of ClO with HO2 has been studied using ab initio molecular orbital theory with electron correlation being taken into account by Moller-Plesset (MP) perturbation theory. Saddle-point geometries, energies and harmonic vibrational wavenumbers have been calculated at the MP2/6-31G** level and barrier heights at the MP4/6-311G** level. The study shows that the products and mechanism depend on which potential-energy surface the reaction occurs. If the reaction proceeds along the triplet reaction surface, ground-state HOCl (1A') and ground-state O2 (3SIGMA(g)-) are formed. If the reaction takes place on the singlet reaction surface the same products are formed, but in this case the molecular oxygen is formed in a singlet state. The ClO + HO2 reaction proceeds via a multi-step reaction mechanism on the singlet surface and via a direct hydrogen-abstraction mechanism on the triplet surface.
Item Type: | Journal Article | ||||
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Subjects: | Q Science > QD Chemistry Q Science > QC Physics |
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Journal or Publication Title: | JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS | ||||
Publisher: | ROYAL SOC CHEMISTRY | ||||
ISSN: | 0956-5000 | ||||
Official Date: | 7 July 1994 | ||||
Dates: |
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Volume: | 90 | ||||
Number: | 13 | ||||
Number of Pages: | 7 | ||||
Page Range: | pp. 1811-1817 | ||||
Publication Status: | Published |
Data sourced from Thomson Reuters' Web of Knowledge
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